ChemSpider 2D Image | 3-(Benzylsulfonyl)-1,2,4-thiadiazol-5-amine | C9H9N3O2S2

3-(Benzylsulfonyl)-1,2,4-thiadiazol-5-amine

  • Molecular FormulaC9H9N3O2S2
  • Average mass255.317 Da
  • Monoisotopic mass255.013611 Da
  • ChemSpider ID10160718

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Thiadiazol-5-amine, 3-[(phenylmethyl)sulfonyl]- [ACD/Index Name]
3-(Benzylsulfonyl)-1,2,4-thiadiazol-5-amin [German] [ACD/IUPAC Name]
3-(Benzylsulfonyl)-1,2,4-thiadiazol-5-amine [ACD/IUPAC Name]
3-(Benzylsulfonyl)-1,2,4-thiadiazol-5-amine [French] [ACD/IUPAC Name]
3-(benzylsulfonyl)-1,2,4-thiadiazol-5-ylamine
3-[benzylsulfonyl]-1,2,4-thiadiazole-5-ylamine
3-benzylsulfonyl-1,2,4-thiadiazol-5-amine
3-Phenylmethanesulfonyl-[1,2,4]thiadiazol-5-ylamine
99358-76-6 [RN]
AGN-PC-00JBGG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/43387203 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 493.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.1±26.8 °C
    Index of Refraction: 1.653
    Molar Refractivity: 62.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.69
    ACD/KOC (pH 5.5): 135.61
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.69
    ACD/KOC (pH 7.4): 135.61
    Polar Surface Area: 123 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 170.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8542
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0148e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5203
   Biowin2 (Non-Linear Model)     :   0.3264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2197
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2920
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8303 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.41
      Log Koc:  1.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.996E+009  hours   (3.332E+008 days)
    Half-Life from Model Lake : 8.723E+010  hours   (3.634E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37e-006       20           1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

    Click to predict properties on the Chemicalize site


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